1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine

C19H23N3O5S — CID 9282388

IUPAC1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine
SMILESCCc1ccccc1Oc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O5S/c1-3-15-6-4-5-7-18(15)27-19-9-8-16(14-17(19)22(23)24)28(25,26)21-12-10-20(2)11-13-21/h4-9,14H,3,10-13H2,1-2H3
InChIKeyQQHFOPWUZMXJGR-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.89
Rot. Bonds6

About 1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine

1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine (PubChem CID 9282388) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine
PubChem CID9282388
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine
SMILESCCc1ccccc1Oc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O5S/c1-3-15-6-4-5-7-18(15)27-19-9-8-16(14-17(19)22(23)24)28(25,26)21-12-10-20(2)11-13-21/h4-9,14H,3,10-13H2,1-2H3
InChIKeyQQHFOPWUZMXJGR-UHFFFAOYSA-N
XLogP2.89
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-nitro-4-(2-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9250814
1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 7963193
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 4822752
1-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 9212946
1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 9283434
4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
CID 2916851
3-(2-ethoxyphenyl)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 32757176
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563
2-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenoxy]benzamide
CID 9251415
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3412411
1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 39743079

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine?
The IUPAC name of 1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine (CID 9282388) is 1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine.
What is the SMILES notation for 1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine?
The canonical SMILES for 1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine is CCc1ccccc1Oc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine?
The InChIKey is QQHFOPWUZMXJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-3-15-6-4-5-7-18(15)27-19-9-8-16(14-17(19)22(23)24)28(25,26)21-12-10-20(2)11-13-21/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of 1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine?
1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine has a molecular weight of 405.48 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine is sourced from PubChem (CID 9282388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).